14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C96H58N4S2 — CID 170116120

About 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 170116120) has the molecular formula C96H58N4S2 and a molecular weight of 1331.68 g/mol. Its IUPAC name is 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 170116120
• Molecular Formula: C96H58N4S2
• Molecular Weight: 1331.68 g/mol
• Exact Mass: 1330.41
• IUPAC Name: 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(-c3cccc(-n4c5ccc(-c6ccc(-c7cc(-c8ccccc8)cc(-n8c9ccccc9c9c%10c%11ccccc%11n(-c%11cccc%12c%11sc%11ccccc%11%12)c%10ccc98)c7)cc6)cc5c5c6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6ccc54)c3)c2)cc1
• InChI: InChI=1S/C96H58N4S2/c1-3-20-59(21-4-1)63-24-17-25-64(52-63)65-26-18-27-69(54-65)97-83-46-44-66(57-79(83)95-86(97)48-47-84-93(95)75-30-7-12-34-80(75)98(84)70-45-51-91-78(58-70)73-29-11-15-38-89(73)101-91)61-40-42-62(43-41-61)68-53-67(60-22-5-2-6-23-60)55-71(56-68)99-81-35-13-8-31-76(81)92-85(99)49-50-87-94(92)77-32-9-14-36-82(77)100(87)88-37-19-33-74-72-28-10-16-39-90(72)102-96(74)88/h1-58H
• InChIKey: DAFOJSPXEIJQTH-UHFFFAOYSA-N
• XLogP: 27.15
• TPSA: 19.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.68
LogP ≤ 5	27.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 170116120) is 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2cccc(-c3cccc(-n4c5ccc(-c6ccc(-c7cc(-c8ccccc8)cc(-n8c9ccccc9c9c%10c%11ccccc%11n(-c%11cccc%12c%11sc%11ccccc%11%12)c%10ccc98)c7)cc6)cc5c5c6c7ccccc7n(-c7ccc8sc9ccccc9c8c7)c6ccc54)c3)c2)cc1.

What is the InChIKey of 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is DAFOJSPXEIJQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N4S2/c1-3-20-59(21-4-1)63-24-17-25-64(52-63)65-26-18-27-69(54-65)97-83-46-44-66(57-79(83)95-86(97)48-47-84-93(95)75-30-7-12-34-80(75)98(84)70-45-51-91-78(58-70)73-29-11-15-38-89(73)101-91)61-40-42-62(43-41-61)68-53-67(60-22-5-2-6-23-60)55-71(56-68)99-81-35-13-8-31-76(81)92-85(99)49-50-87-94(92)77-32-9-14-36-82(77)100(87)88-37-19-33-74-72-28-10-16-39-90(72)102-96(74)88/h1-58H.

What are the key properties of 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 1331.68 g/mol, XLogP of 27.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-dibenzothiophen-2-yl-5-[4-[3-(14-dibenzothiophen-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-5-phenylphenyl]phenyl]-9-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 170116120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).